3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 504648
• 分子式: C18H29FN2O2
• 平均质量: 324.4334632
• 单一同位素质量: 324.2213064
• SMILES: c1(CN2C[C@H]([C@H](CC2)N(C)C)CCCO)c(ccc(c1)OC)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C18H29FN2O2/c1-20(2)18-8-9-21(12-14(18)5-4-10-22)13-15-11-16(23-3)6-7-17(15)19/h6-7,11,14,18,22H,4-5,8-10,12-13H2,1-3H3/t14-,18+/m1/s1
• InChIKey: TWXIVDZHHWQKQY-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-fluoro-5-methoxybenzyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5903096
• LogD (pH = 7.4): -1.0211458
• Log P: 1.8582617
• 摩尔折射率: 92.2785 cm^3
• 极化性: 35.694088 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7